2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

C22H25BrN2O5 — CID 67306950

IUPAC2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESC[C@@H](COc1ncnc2oc(-c3ccccc3)c(Br)c12)OCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H25BrN2O5/c1-13(28-11-15(21(26)27)22(2,3)4)10-29-19-16-17(23)18(14-8-6-5-7-9-14)30-20(16)25-12-24-19/h5-9,12-13,15H,10-11H2,1-4H3,(H,26,27)/t13-,15?/m0/s1
InChIKeySQYAAVOTXUWMGI-CFMCSPIPSA-N
MW477.36 g/mol
LogP5.18
Rot. Bonds8

About 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (PubChem CID 67306950) has the molecular formula C22H25BrN2O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
PubChem CID67306950
Molecular FormulaC22H25BrN2O5
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Name2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESC[C@@H](COc1ncnc2oc(-c3ccccc3)c(Br)c12)OCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H25BrN2O5/c1-13(28-11-15(21(26)27)22(2,3)4)10-29-19-16-17(23)18(14-8-6-5-7-9-14)30-20(16)25-12-24-19/h5-9,12-13,15H,10-11H2,1-4H3,(H,26,27)/t13-,15?/m0/s1
InChIKeySQYAAVOTXUWMGI-CFMCSPIPSA-N
XLogP5.18
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (CID 67306950) is 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is C[C@@H](COc1ncnc2oc(-c3ccccc3)c(Br)c12)OCC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The InChIKey is SQYAAVOTXUWMGI-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H25BrN2O5/c1-13(28-11-15(21(26)27)22(2,3)4)10-29-19-16-17(23)18(14-8-6-5-7-9-14)30-20(16)25-12-24-19/h5-9,12-13,15H,10-11H2,1-4H3,(H,26,27)/t13-,15?/m0/s1.
What are the key properties of 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid has a molecular weight of 477.36 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67306950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).